Basic information
- CAS
3125-77-7- Standard SMILES
S=C=Nc1cccc(N=C=S)c1- InChIKey
BOLANQNHTGVOMY-UHFFFAOYSA-N- Molecular formula
- C8H4N2S2
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 191.98159048
Names & identifiers
- Preferred name
- m-Phenylenediisothiocyanate
- IUPAC
- 1,3-diisothiocyanatobenzene
- English name
- 1 3-Phenylene diisothiocyanate 97
- Molecular formula
- C8H4N2S2
- Molecular weight
- 192.26
Names & synonyms
1,3-diisothiocyanatobenzene3125-77-7ISOTHIOCYANIC ACID, m-PHENYLENE ESTERm-PhenylenediisothiocyanateBenzene, 1,3-diisothiocyanato-1,3-phenylenediisothiocyanateNSC 511743BRN 209035286M48KVG07NSC-511743UNII-86M48KVG07DTXSID90185178
Show more names
1,3-diisothiocyanato-benzen1,3-Phenylenebisisothiocyanate1 3-Phenylene diisothiocyanate 97isothiocyanicacid,m-phenyleneester
4-13-00-00089 (Beilstein Handbook Reference)M-ISOTHIOCYANATOPHENYL ISOTHIOCYANATERefChem:154888DTXCID00107669Benzene, 1,3-diisothiocyanato-(9CI)1,3-Phenylene diisothiocyanateWLN: SCNR CNCSm-phenylene diisothiocyanate
Database identifiers
- CAS
3125-77-7- PubChem CID
- 18404
- DTXSID
DTXSID90185178- ChEMBL
CHEMBL3754345- UNII
- 86M48KVG07
- EC Number
- 622-426-1
- Nikkaji
- J41.506E
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 56 °C · 56 °C (dec.) (lit.)
- Boiling point
- 358.8 · 358.8±25.0 °C(Predicted)
- Density
- 1.3675 · 1.3675 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- solid
- Water Solubility
- 3.845 mg/L · 3.845mg/L(25 ºC)
- InChI
- 1S/C8H4N2S2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
- InChIKey
- BOLANQNHTGVOMY-UHFFFAOYSA-N
- SMILES
- S=C=Nc1cccc(c1)N=C=S
- FDA UNII
- 86 M48KVG07 · 86M48KVG07
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H319-H334-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- NX9160000
- ridadr
- UN 3335
- risk_code
- 22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-26-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H334-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Suppliers23 total
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
Aladdin Scientific[email protected]
上海玉雕化学技术有限公司021-37285211 18964703211 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
吉林中科研伸科技有限公司0431-80514535 19917294565 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
青岛凯亚隆医药科技有限公司053288191853 13061484198 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
Related reactions
2 records
Compound notes
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